[Pw_forum] special points mesh

ilyes hamdi ilyeshamdi at yahoo.fr
Fri May 30 12:56:43 CEST 2003


Dear Users
In PWSCF we use six prameters to generate special
points in Monkhorst-Pack method. the 3 last prameters
are defined to be 0 or 1. What's the meaning of these
and where can i find their definition  in the program.
Last year i worked on CASTEP, and i have only to
define the grid nk1,nk2,nk3. exemple 
structure ZB
4x4x4 gives 10 points in CASTEP is equivalent to
4x4x4 001 in PWSCF.
Thank you all
and good luck.
   

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